ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-N-{3-[(phenoxyacetyl)amino]phenyl}acetamide | C25H26N2O4

2-(4-Isopropylphenoxy)-N-{3-[(phenoxyacetyl)amino]phenyl}acetamide

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID884134

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(4-Isopropylphénoxy)-N-{3-[(2-phénoxyacétyl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-{3-[(phenoxyacetyl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-{3-[(phenoxyacetyl)amino]phenyl}acetamide [ACD/IUPAC Name]
Acetamide, 2-[4-(1-methylethyl)phenoxy]-N-[3-[(2-phenoxyacetyl)amino]phenyl]- [ACD/Index Name]
[1,1':3',1''-TERPHENYL]-3,3'',5'-TRIACETICACID, 2',6,6''-TRIHYDROXY- (9CI)
2-(4-ISOPROPYLPHENOXY)-N-[3-(2-PHENOXYACETAMIDO)PHENYL]ACETAMIDE
2-(4-Isopropyl-phenoxy)-N-[3-(2-phenoxy-acetylamino)-phenyl]-acetamide
2-phenoxy-N-[3-({[4-(propan-2-yl)phenoxy]acetyl}amino)phenyl]acetamide
2-phenoxy-N-[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]acetamide
6466-75-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/41713966 [DBID]
ZINC00692732 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 687.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.5±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 121.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1674.71
    ACD/KOC (pH 5.5): 7067.92
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1674.72
    ACD/KOC (pH 7.4): 7067.96
    Polar Surface Area: 77 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 342.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-015  (Modified Grain method)
    Subcooled liquid VP: 4.68E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09967
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016766 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.862E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -12.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4152
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9968  (months      )
   Biowin4 (Primary Survey Model) :   3.7454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3076
   Biowin6 (MITI Non-Linear Model):   0.0819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1546
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.24E-010 Pa (4.68E-012 mm Hg)
  Log Koa (Koawin est  ): 17.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E+003 
       Octanol/air (Koa) model:  3.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2699 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106E+004
      Log Koc:  4.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.242 (BCF = 1747)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.843E+010  hours   (2.434E+009 days)
    Half-Life from Model Lake : 6.374E+011  hours   (2.656E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0156          1.87         1000       
   Water     6.69            1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  26.4            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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